PC-Compounds ::= {
  {
    id {
      id cid 10355
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21
      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9
      },
      aid2 {
        10,
        21,
        10,
        4,
        5,
        9,
        6,
        11,
        12,
        7,
        13,
        14,
        8,
        15,
        16,
        8,
        10,
        17,
        18,
        19,
        20
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21
        },
        conformers {
          {
            x {
              { 22255, 10, -4 },
              { 29208, 10, -4 },
              { -17487, 10, -4 },
              { -20997, 10, -4 },
              { -4039, 10, -4 },
              { -11293, 10, -4 },
              { 6277, 10, -4 },
              { 3056, 10, -4 },
              { -27438, 10, -4 },
              { 20459, 10, -4 },
              { -20853, 10, -4 },
              { -31149, 10, -4 },
              { -1066, 10, -4 },
              { -4258, 10, -4 },
              { -12448, 10, -4 },
              { -13836, 10, -4 },
              { 1064, 10, -3 },
              { -24921, 10, -4 },
              { -37302, 10, -4 },
              { -28245, 10, -4 },
              { 31665, 10, -4 }
            },
            y {
              { -14226, 10, -4 },
              { 4553, 10, -4 },
              { -4721, 10, -4 },
              { 7191, 10, -4 },
              { -9589, 10, -4 },
              { 18708, 10, -4 },
              { 1323, 10, -4 },
              { 14324, 10, -4 },
              { -1528, 10, -3 },
              { -2284, 10, -4 },
              { 4937, 10, -4 },
              { 10543, 10, -4 },
              { -17139, 10, -4 },
              { -14448, 10, -4 },
              { 26454, 10, -4 },
              { 2327, 10, -3 },
              { 22096, 10, -4 },
              { -24001, 10, -4 },
              { -11849, 10, -4 },
              { -18515, 10, -4 },
              { -16998, 10, -4 }
            },
            z {
              { 5801, 10, -4 },
              { -5244, 10, -4 },
              { -3797, 10, -4 },
              { 4047, 10, -4 },
              { -172, 10, -4 },
              { 1006, 10, -4 },
              { 122, 10, -4 },
              { 501, 10, -4 },
              { -2032, 10, -4 },
              { -231, 10, -4 },
              { 14799, 10, -4 },
              { 1591, 10, -4 },
              { -7559, 10, -4 },
              { 9677, 10, -4 },
              { 8672, 10, -4 },
              { -8639, 10, -4 },
              { 501, 10, -4 },
              { -8168, 10, -4 },
              { -5344, 10, -4 },
              { 8408, 10, -4 },
              { 5762, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000287300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 151628, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 25426, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10857977 72 18271794761417723840",
                  "12897270 3 18410293639967443292",
                  "12932764 1 18335146341035912504",
                  "14128692 85 18269842080390914029",
                  "161256 15 18198900503434832393",
                  "16945 1 18269837514803806977",
                  "18185500 45 18409448106729994497",
                  "193761 8 14447688436756305814",
                  "20871998 184 18131351903719216999",
                  "21040471 1 17981325586286923448",
                  "23552423 10 18333734636645846956",
                  "241688 4 18411133671267636809",
                  "2748010 2 18268701874138042365",
                  "29004967 10 18335139842528659378",
                  "369184 2 18334857164882094864"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 18908, 10, -2 },
                  { 384, 10, -2 },
                  { 18, 10, -1 },
                  { 67, 10, -2 },
                  { 82, 10, -2 },
                  { 3, 10, -1 },
                  { 1, 10, -2 },
                  { -128, 10, -2 },
                  { -2, 10, -1 },
                  { -71, 10, -2 },
                  { 9, 10, -2 },
                  { 4, 10, -2 },
                  { -2, 10, -2 },
                  { -38, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 378394, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 112, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              4,
              9,
              5,
              3,
              7,
              6,
              2,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "12",
          "1 -0.65",
          "10 0.71",
          "17 0.15",
          "2 -0.57",
          "21 0.5",
          "3 -0.81",
          "4 0.27",
          "5 0.41",
          "6 0.14",
          "7 -0.12",
          "8 -0.29",
          "9 0.27"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 18, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "5",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "3 1 2 10 anion",
          "6 3 4 5 6 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 10,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}